Geometry & MOs

Info

ID:	424953
PubChem CID:	135124561
Reduced:	ClFSN3O3C18H19 (1)
Stoich.:	ABCD3E3F18G19 (1)
Weight, g/mol:	411.081969
ΔH_f, kcal/mol:	-96.95
Dipole, Da:	1.46
IP(EA), eV:	-9.36(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@@H](C3=CC(=C(S3)Cl)CO)C(C)(C)C(=O)O)F)N=N1

DOS

IR

Vibrations